CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12178 (9917)

Formula C₃₃H₄₄N₆O₅

MW 604.75

InChIKey ZILOOGIOHVCEKS-IPJAPAOBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 19

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.25

logP 4.6361

PSA 166.75

MR 169.534

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.30529

PM7_Total_Energy_ev -7242.76906

PM7_Electronic_Energy_ev -81757.25601

PM7_Dipole_Debye 12.15822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.508

PM7_LUMO_Energy_ev -1.713

PM7_COSMO_Area_square_ang 582.72

PM7_COSMO_Volue_cubic_ang 768.48

PM7_Electron_Affinity_ev 1.713

PM7_Ionization_Energy_ev 8.508

PM7_Energy_Gap_ev 6.795

PM7_Global_Hardness_ev 3.3975

PM7_Global_Softness_ev 0.29433406916850624

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -0.849375

PM7_Electrophilicity_ev 3.84359238410596

OPENEYE_Name (2~{S})-~{N}-[(1~{S},2~{R})-1-benzyl-3-[~{tert}-butylcarbamoyl(isobutyl)amino]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

SMILES c1ccc(cc1)CC(C(CN(C(=O)NC(C)(C)C)CC(C)C)O)NC(=O)C(CC(=O)N)NC(=O)c2ccc3ccccc3n2

Canonical_SMILES CC(CN(C(=O)NC(C)(C)C)C[C@H]([C@@H](NC(=O)[C@@H](NC(=O)c1ccc2c(n1)cccc2)CC(=O)N)Cc1ccccc1)O)C

InChI 1/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)/f/h36-38H,34H2

InChI_3D 1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)/t26-,27-,28+/m0/s1

AuxInfo 1/1/N:20,21,22,23,24,1,3,4,2,5,8,9,6,10,7,11,25,26,27,28,30,13,12,14,15,31,29,32,17,16,18,19,33,35,34,37,36,38,39,44,41,40,42,43/E:(1,2)(3,4,5)(7,8)(11,12)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;d6s7;d8s9;d10s12;s11;s15;;;;;;;;;s13;s17;;;s18s26;s20s21s27;s25;s28s31;s22s23s24;s14d15;s17;s16s29;s18s31;s19s33;s19s27s28;d16;d17;d18;d19;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s35;s35;s36;s37;s38;s44;/rC:2.0099,8.3641,0;;1.5027,7.5021,0;3.0099,8.3616,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;2.0007,6.6289,0;3.5079,7.4884,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;3.0058,6.6177,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;6.2182,1.2548,0;4.7321,3.8608,0;7.3527,8.0789,0;9.5787,6.9331,0;9.9374,5.5651,0;8.2321,10.5743,0;9.2267,9.569,0;7.2268,9.5796,0;3.8727,5.0975,0;5.7229,2.1235,0;8.2107,6.5743,0;6.4787,6.5836,0;5.2275,2.9921,0;9.0741,6.0697,0;4.7414,5.5928,0;5.61,6.0882,0;8.2267,9.5743,0;2.6125,1.5125,0;7.2182,1.2494,0;4.3588,2.4968,0;5.2367,4.7242,0;8.2214,8.5743,0;7.3474,7.079,0;5.2168,.9922,0;5.7136,.3914,0;3.7321,3.8661,0;6.4894,8.5836,0;5.1147,6.9569,0;1.7622,8.7984,0;-.4326,-.2506,0;1.0028,7.5055,0;3.2616,8.7937,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;1.7471,6.198,0;4.0079,7.4872,0;.8707,2.0185,0;3.9121,-.2597,0;9.147,7.1854,0;10.0104,6.6808,0;9.831,7.3648,0;10.1897,5.9968,0;9.6851,5.1335,0;10.3691,5.3128,0;7.7321,10.577,0;8.7321,10.5716,0;8.2347,11.0743,0;9.2294,10.069,0;9.2241,9.069,0;9.7267,9.5663,0;7.2241,9.0796,0;7.2294,10.0796,0;6.7268,9.5823,0;4.1204,4.6631,0;3.4383,4.8498,0;6.1572,2.3711,0;5.2885,1.8758,0;7.9584,6.1427,0;8.463,7.006,0;6.7264,6.1492,0;6.231,7.0179,0;5.6618,3.2398,0;8.8218,5.6381,0;4.4937,6.0272,0;5.8577,5.6539,0;7.4705,1.6811,0;7.4659,.8151,0;3.9271,2.7491,0;5.7367,4.7215,0;8.6531,8.322,0;5.367,7.3886,0;

Duplicates DB12178

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12178.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12178.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12178.sdf

Formula	C₃₃H₄₄N₆O₅
MW	604.75
InChIKey	ZILOOGIOHVCEKS-IPJAPAOBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	19
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.25
logP	4.6361
PSA	166.75
MR	169.534
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.30529
PM7_Total_Energy_ev	-7242.76906
PM7_Electronic_Energy_ev	-81757.25601
PM7_Dipole_Debye	12.15822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.508
PM7_LUMO_Energy_ev	-1.713
PM7_COSMO_Area_square_ang	582.72
PM7_COSMO_Volue_cubic_ang	768.48
PM7_Electron_Affinity_ev	1.713
PM7_Ionization_Energy_ev	8.508
PM7_Energy_Gap_ev	6.795
PM7_Global_Hardness_ev	3.3975
PM7_Global_Softness_ev	0.29433406916850624
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-0.849375
PM7_Electrophilicity_ev	3.84359238410596
OPENEYE_Name	(2~{S})-~{N}-[(1~{S},2~{R})-1-benzyl-3-[~{tert}-butylcarbamoyl(isobutyl)amino]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide
SMILES	c1ccc(cc1)CC(C(CN(C(=O)NC(C)(C)C)CC(C)C)O)NC(=O)C(CC(=O)N)NC(=O)c2ccc3ccccc3n2
Canonical_SMILES	CC(CN(C(=O)NC(C)(C)C)C[C@H]([C@@H](NC(=O)[C@@H](NC(=O)c1ccc2c(n1)cccc2)CC(=O)N)Cc1ccccc1)O)C
InChI	1/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)/f/h36-38H,34H2
InChI_3D	1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)/t26-,27-,28+/m0/s1
AuxInfo	1/1/N:20,21,22,23,24,1,3,4,2,5,8,9,6,10,7,11,25,26,27,28,30,13,12,14,15,31,29,32,17,16,18,19,33,35,34,37,36,38,39,44,41,40,42,43/E:(1,2)(3,4,5)(7,8)(11,12)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;d6s7;d8s9;d10s12;s11;s15;;;;;;;;;s13;s17;;;s18s26;s20s21s27;s25;s28s31;s22s23s24;s14d15;s17;s16s29;s18s31;s19s33;s19s27s28;d16;d17;d18;d19;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s35;s35;s36;s37;s38;s44;/rC:2.0099,8.3641,0;;1.5027,7.5021,0;3.0099,8.3616,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;2.0007,6.6289,0;3.5079,7.4884,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;3.0058,6.6177,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;6.2182,1.2548,0;4.7321,3.8608,0;7.3527,8.0789,0;9.5787,6.9331,0;9.9374,5.5651,0;8.2321,10.5743,0;9.2267,9.569,0;7.2268,9.5796,0;3.8727,5.0975,0;5.7229,2.1235,0;8.2107,6.5743,0;6.4787,6.5836,0;5.2275,2.9921,0;9.0741,6.0697,0;4.7414,5.5928,0;5.61,6.0882,0;8.2267,9.5743,0;2.6125,1.5125,0;7.2182,1.2494,0;4.3588,2.4968,0;5.2367,4.7242,0;8.2214,8.5743,0;7.3474,7.079,0;5.2168,.9922,0;5.7136,.3914,0;3.7321,3.8661,0;6.4894,8.5836,0;5.1147,6.9569,0;1.7622,8.7984,0;-.4326,-.2506,0;1.0028,7.5055,0;3.2616,8.7937,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;1.7471,6.198,0;4.0079,7.4872,0;.8707,2.0185,0;3.9121,-.2597,0;9.147,7.1854,0;10.0104,6.6808,0;9.831,7.3648,0;10.1897,5.9968,0;9.6851,5.1335,0;10.3691,5.3128,0;7.7321,10.577,0;8.7321,10.5716,0;8.2347,11.0743,0;9.2294,10.069,0;9.2241,9.069,0;9.7267,9.5663,0;7.2241,9.0796,0;7.2294,10.0796,0;6.7268,9.5823,0;4.1204,4.6631,0;3.4383,4.8498,0;6.1572,2.3711,0;5.2885,1.8758,0;7.9584,6.1427,0;8.463,7.006,0;6.7264,6.1492,0;6.231,7.0179,0;5.6618,3.2398,0;8.8218,5.6381,0;4.4937,6.0272,0;5.8577,5.6539,0;7.4705,1.6811,0;7.4659,.8151,0;3.9271,2.7491,0;5.7367,4.7215,0;8.6531,8.322,0;5.367,7.3886,0;
Duplicates	DB12178
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12178.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12178.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12178.sdf